Consensual classification of drug and nondrug compounds

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Abstract

A special consensual approach is discussed for separating a molecular group with a proven pharmacological activity from another molecular group without any activity. It is mainly a group decision to produce a consensus of multiple classification results obtained with a single classification algorithm. For this purpose, the constructed model has a preprocessing unit which consists of transformation of input patterns by random matrices and median filtering to generate independent errors for a single type of classifier and postprocessing for consensus. The neural network based consensus classifier operating with MOE descriptors was applied to a set of 641 chemical structures. The confirmed drugs were classified with an accuracy of 86.54% while nondrugs resulted in 82.67% accuracy.